TAI
Summary
| Name: | N-[3-(4-aminophenyl)propyl]adenosine |
| Formula: | C19 H24 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 400.432 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(4-aminophenyl)propyl]adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[6-[3-(4-aminophenyl)propylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | ZGGQXDUSBXMHFX-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1 |
| SMILES | CACTVS | 3.385 | Nc1ccc(CCCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N |
